65326087
  -OEChem-05112408062D

 38 38  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65326087

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
187

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrASgmAIyBoAABACAAiBCAAACCAAgIAQIiAAGCKgMJiKEMRqCMCAkwBEIqhfAwDAOABABAAAAgAAAIAIAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-bromo-2-(hexoxymethyl)-4-methoxy-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-bromo-2-(hexoxymethyl)-4-methoxybenzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-bromo-2-(hexoxymethyl)-4-methoxybenzene

> <PUBCHEM_IUPAC_NAME>
1-bromo-2-(hexoxymethyl)-4-methoxybenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-bromanyl-2-(hexoxymethyl)-4-methoxy-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-bromo-2-(hexoxymethyl)-4-methoxy-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21BrO2/c1-3-4-5-6-9-17-11-12-10-13(16-2)7-8-14(12)15/h7-8,10H,3-6,9,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XFNIWAWSOJODRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
300.07249

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21BrO2

> <PUBCHEM_MOLECULAR_WEIGHT>
301.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOCC1=C(C=CC(=C1)OC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOCC1=C(C=CC(=C1)OC)Br

> <PUBCHEM_CACTVS_TPSA>
18.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.07249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$